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3-Nitrobenzoyl Chloride
CAS: 121-90-4 | C7H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-90-4
Molecular Formula:
C7H4ClNO3
Molecular Mass:
185.57 g/mol
Names and Synonyms:
3-Nitrobenzoyl Chloride
Benzoyl chloride, 3-nitro-
Benzoyl chloride, m-nitro-
3-Nitrobenzoyl chloride
m-Nitrobenzoyl chloride
3-Nitrobenzoic acid chloride
NSC 5380
Identifiers:
SMILES:
O=C(Cl)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
Key Properties
Boiling Point
276.5 °C
CAS Common Chemistry
Melting Point
36 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.57 g/mol | CAS Common Chemistry |
| 185.56599999999997 g/mol | RDKit | |
| 184.987970668 g/mol | RDKit | |
| Boiling Point | 276.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NXTNASSYJUXJDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 1.9738 | RDKit |
| Molar Refractivity | 43.27990000000001 | RDKit |
